Details of the Drug

General Information of Drug (ID: DMSHOQ8)

Drug Name
[35S]-non-peptide OT antagonist
Synonyms [35S]-non-peptide OT antagonist; GTPL3484; [35S]non-peptide OT antagonist
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 626.6
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C30H36F3N3O6S
IUPAC Name
1-[1-[2-[4-(1-methyl(35S)sulfonylpiperidin-4-yl)oxy-2-(2,2,2-trifluoroethoxy)phenyl]acetyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one
Canonical SMILES
C[35S](=O)(=O)N1CCC(CC1)OC2=CC(=C(C=C2)CC(=O)N3CCC(CC3)N4C(=O)CCC5=CC=CC=C54)OCC(F)(F)F
InChI
InChI=1S/C30H36F3N3O6S/c1-43(39,40)35-16-12-24(13-17-35)42-25-8-6-22(27(19-25)41-20-30(31,32)33)18-29(38)34-14-10-23(11-15-34)36-26-5-3-2-4-21(26)7-9-28(36)37/h2-6,8,19,23-24H,7,9-18,20H2,1H3/i43+3
InChIKey
WGABGZOBUZZBRA-FFSUGBGASA-N
Cross-matching ID
PubChem CID
73755057
TTD ID
D0R2JA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Oxytocin receptor (OTR) TTSCIUP OXYR_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3484).
2 A nonpeptide oxytocin receptor antagonist radioligand highly selective for human receptors. Eur J Pharmacol. 2002 Aug 16;450(1):19-28.